Structure of PDB 4a6n Chain A Binding Site BS02

Receptor Information
>4a6n Chain A (length=368) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLD
LHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFD
NPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETA
DLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNG
NRLMASHQGNLLFANPNNNGALHFGISFKTPDEWTQVDFQNRNSVVDFLL
KEFSDWDKRYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAH
LMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEA
QEESTQNEIEMFKPDFTF
Ligand information
Ligand IDT1C
InChIInChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+2/t12-,14-,21-,29-/m0/s1
InChIKeyFPZLLRFZJZRHSY-HJYUBDRYSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
CACTVS 3.385C[NH+](C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
OpenEye OEToolkits 1.9.2CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C
CACTVS 3.385C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)CNC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[NH+](C)C
ACDLabs 12.01O=C2C1=C(O)C4(O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CNC(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N
FormulaC29 H41 N5 O8
NameTIGECYCLINE
ChEMBL
DrugBank
ZINC
PDB chain4a6n Chain A Residue 392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a6n Putative Dioxygen-Binding Sites and Recognition of Tigecycline and Minocycline in the Tetracycline-Degrading Monooxygenase Tetx
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q192 R213 F224 P318 F319 A320 E367 M375 F382
Binding residue
(residue number reindexed from 1)		Q181 R202 F213 P304 F305 A306 E353 M361 F368
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.13.231: tetracycline 11a-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a6n, PDBe:4a6n, PDBj:4a6n
PDBsum4a6n
PubMed23999299
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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